LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Demonstrate POD potential for InP

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 5.83
units           metal

# generate the box and atom positions using a FCC lattice

variable nx equal ${nrep}
variable nx equal 4
variable ny equal ${nrep}
variable ny equal 4
variable nz equal ${nrep}
variable nz equal 4

boundary        p p p

lattice         diamond $a
lattice         diamond 5.83
Lattice spacing in x,y,z = 5.83 5.83 5.83
region          box block 0 ${nx} 0 ${ny} 0 ${nz}
region          box block 0 4 0 ${ny} 0 ${nz}
region          box block 0 4 0 4 0 ${nz}
region          box block 0 4 0 4 0 4
create_box      2 box
Created orthogonal box = (0 0 0) to (23.32 23.32 23.32)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
Created 512 atoms
  using lattice units in orthogonal box = (0 0 0) to (23.32 23.32 23.32)
  create_atoms CPU = 0.001 seconds

mass 1 114.76
mass 2 30.98

# POD potential
pair_style pod
pair_coeff * * InP_param.pod InP_coefficients.pod In P
**************** Begin of POD Potentials ****************
species: In P 
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 0.8
outer cut-off radius: 5
bessel polynomial degree: 4
inverse polynomial degree: 8
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 4
four-body angular degree: 2
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 12
number of local descriptors per element for three-body potential: 75
number of local descriptors per element for four-body potential: 64
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 152
number of global descriptors: 304
**************** End of POD Potentials ****************

**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 304
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************


# Setup output

thermo          10
thermo_modify norm yes

# Set up NVE run

timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes

# Run MD

velocity all create 300.0 4928459 loop geom
fix 1 all nve
run             ${nsteps}
run             100
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair pod, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.244 | 3.244 | 3.244 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   300           -4.8392777      0             -4.8005754      1561.0654    
        10   291.27079     -4.8381515      0             -4.8005753      1709.509     
        20   266.69372     -4.8349805      0             -4.8005749      2126.86      
        30   230.86163     -4.8303573      0             -4.8005744      2735.6894    
        40   190.64668     -4.8251686      0             -4.8005738      3416.9247    
        50   153.9516      -4.8204341      0             -4.8005732      4022.2533    
        60   127.93805     -4.8170778      0             -4.8005728      4405.9763    
        70   117.12501     -4.8156828      0             -4.8005727      4475.6131    
        80   122.09497     -4.8163242      0             -4.800573       4231.7934    
        90   139.42686     -4.8185607      0             -4.8005735      3766.8505    
       100   162.84813     -4.8215828      0             -4.8005741      3221.8605    
Loop time of 2.18542 on 1 procs for 100 steps with 512 atoms

Performance: 1.977 ns/day, 12.141 hours/ns, 45.758 timesteps/s, 23.428 katom-step/s
97.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.1829     | 2.1829     | 2.1829     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00080748 | 0.00080748 | 0.00080748 |   0.0 |  0.04
Output  | 0.00033584 | 0.00033584 | 0.00033584 |   0.0 |  0.02
Modify  | 0.00071224 | 0.00071224 | 0.00071224 |   0.0 |  0.03
Other   |            | 0.000686   |            |       |  0.03

Nlocal:            512 ave         512 max         512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1451 ave        1451 max        1451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        17408 ave       17408 max       17408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 17408
Ave neighs/atom = 34
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:02
